ethyl 4-[3-(piperidin-3-yl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 785258
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2cc(C3CNCCC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H29N3O3/c1-2-26-20(25)23-11-8-18(9-12-23)22-19(24)16-6-3-5-15(13-16)17-7-4-10-21-14-17/h3,5-6,13,17-18,21H,2,4,7-12,14H2,1H3,(H,22,24)
• InChIKey: ZGYRNOPXWDMWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(piperidin-3-yl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(piperidin-3-yl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-[(3-piperidin-3-ylbenzoyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.102274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7557621
• LogD (pH = 7.4): -1.0134627
• Log P: 1.4603803
• 摩尔折射率: 101.4716 cm^3
• 极化性: 38.996895 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5